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BDBM50136755

E3L046485
Internal ID: BDB046485
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046485/BDB046485.sdf
Basic Properties
Compound ID
E3L046485
Internal ID
BDB046485
Molecular formula
C25H25ClN2O5
Molecular weight
468.937000
Exact mass
468.145200
XLogP
4.6721
TPSA
89.8000
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PFKDFLVWKSDYJO-UHFFFAOYSA-N
SMILES
COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
Aliases
BDBM50136755 (preferred) N-[3-Chloranyl-4-[[4-(4-Methoxyphenyl)oxan-4-Yl]methylcarbamoyl]phenyl]furan-2-Carboxamide (source_name) BDBM50136755 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50136755 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50136755 Open - 10.1016/j.bmcl.2015.12.018 PMID: 26706174
PubChem CID89649815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046485/BDB046485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046485/BDB046485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046485/BDB046485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046485/BDB046485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046485/BDB046485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50136755 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2015.12.018
PMID: 26706174 		1